GENERAL INFO

Title: 000201913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -708.622035881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1531 4.3010 0.2395 5.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8247 -95.3251 -92.2686 -14.0458 -6.8563 -2.4169

JOB |

Energies

Energy Value Units
SCF Done: -708.622020203 Eh
Zero-point correction 0.255412 Eh
Thermal correction to Energy 0.267944 Eh
Thermal correction to Enthalpy 0.268888 Eh
Thermal correction to Gibbs Free Energy 0.216735 Eh
Sum of electronic and zero-point Energies -708.366609 Eh
Sum of electronic and thermal Energies -708.354076 Eh
Sum of electronic and thermal Enthalpies -708.353132 Eh
Sum of electronic and thermal Free Energies -708.405285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1814 4.2689 -0.3098 5.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6602 -94.6381 -92.3729 14.0474 -7.0282 2.3602

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